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HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolute electron negativity (χ), and global electrophilicity index (ω) respectively. Mulliken population was also essential to determine a local reactivity by indicating reactive centers and identifyinga potential nucleophilic and electrophilic attacks sites. The adsorption of compounds is also discussedwith the bonds length, the angles, and tetrahedral of molecules. The 2SB best from 4NBP as corrosion inhibitors according to theoretical and experimental proving.Predicated.

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Publication Date
Tue Feb 18 2025
Journal Name
International Journal Of Scientific Research In Science, Engineering And Technology
A Comprehensive Review on Cryptography Algorithms: Methods and Comparative Analysis
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The evolution of cryptography has been crucial to preservation subtle information in the digital age. From early cipher algorithms implemented in earliest societies to recent cryptography methods, cryptography has developed alongside developments in computing field. The growing in cyber threats and the increase of comprehensive digital communications have highlighted the significance of selecting effective and robust cryptographic techniques. This article reviews various cryptography algorithms, containing symmetric key and asymmetric key cryptography, via evaluating them according to security asset, complexity, and execution speed. The main outcomes demonstrate the growing trust on elliptic curve cryptography outstanding its capabi

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Publication Date
Sun Oct 26 2025
Journal Name
Al–bahith Al–a'alami
Methods and Means of public relation in dealing with Bureaucracy
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The importance of Public Relations activity has increased during the last half of the last century as a specialized and modern administrative function in most institutions. It has, moreover, become an integral part of activities of those institutions of various types, due to its pivotal role in building its reputation and drawing a good mental image among its audiences, as well as its influential and basic role in maintaining communication and the communication between its members at its various levels and their job tasks to ensure the greatest amount of understanding and to enhance trust between them. This is why public relations activity has become indispensable in all institutions, and without it, it is difficult to achieve any coordi

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Publication Date
Thu Jan 31 2019
Journal Name
Journal Of The College Of Education For Women
The Complaint's Terms and Methods in Statement of Holy Quran
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This research deals with a unique and innovative topic, that is the study of complaint in the Quranic text. Despite its importance, it has never been studied before, because most of the complaint 's meanings in the Quranic text is: the in explicit complaint. The mentioned complaint's expressions in different contexts overlap with other purposes, in particular call method and its peripherals like mourn , ask for help , exclamation and others.
Moreover, expressions that reveal complaint are related to the complainant's emotional and psychological status, and the complaint's context.
This research deals with the topic into two sections: The first deals with the important expression of complaint such as: iff, ouah, mooing, crying. The

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Publication Date
Sun Sep 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Compared Methods of Generating Both Gamma Distribution and Beta Distribution
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Beta Distribution

Abstract

             Gamma and Beta Distributions has very important in practice in various areas of statistical and applications reliability and quality control of production. and There are a number of methods to generate data behave on according to these distribution. and These methods bassic primarily on the shape parameters of each distribution and the relationship between these distributions and their relationship with some other probability distributions.    &nb

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Publication Date
Mon Oct 01 2018
Journal Name
Data In Brief
Chemical and structural data of (1, 2, 3-triazol-4-yl) pyridine-containing coordination compounds
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The data presented in this paper are related to the research article entitled “Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)” (Conradie et al., 2018) [1]. This paper presents characterization and structural data of the 2-(1-(4-methyl-phenyl)-1H-1,2,3-triazol-1-yl)pyridine ligand (L2 ) (Tawfiq et al., 2014) [2] as well as seven dichloro(bis{2- [1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-κN3 ]pyridine-κN})metal (II) coordination compounds, [M(L2 )2Cl2], all containing the same ligand but coordinated to different metal ions. The data illustrate the shift in IR, UV/VIS, and NMR (for diamagnetic complexes) peaks wh

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Publication Date
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Poly Heterocyclic Compounds, and Effect on Cancer Cell (Hep-2) In vitro.
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A synthesis series of new heterocyclic derivatives (A2-A7) (pyrrole, pyridazine, oxazine and imidazol) derived from 4-acetyl-2,5-dichloro-1-(3,5-dinitrophenyl)-1H-pyrrole-3-carboxylate(A1) have been synthesised. Synthesis of compound (A2) by the reaction of starting material (A1) with hydroxyl amine hydrochloride in the presence of pyridine. Compound (A2) was reacted with hydrazine hydrate in dry benzene to give (A3) derivative. The compound )A3( deals with sodium nitrite to give diazonium salt, and the reaction diazonium salt with ethyl acetoacetate to produce compound (A4). To a mixture of compound (A4) and hydroxyl amine with sttired to yield (A5).Compound (A6) was prepared by reaction compound (A4) with thiosemicarbazide in presence

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Publication Date
Mon Apr 01 2019
Journal Name
International Journal Of Greenhouse Gas Control
CO2-wettability of sandstones exposed to traces of organic acids: Implications for CO2 geo-storage
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Wettability of CO2-brine-mineral systems plays a vital role during geological CO2-storage. Residual trapping is lower in deep saline aquifers where the CO2 is migrating through quartz rich reservoirs but CO2 accumulation within a three-way structural closure would have a high storage volume due to higher CO2 saturation in hydrophobic quartz rich reservoir rock. However, such wettability is only poorly understood at realistic subsurface conditions, which are anoxic or reducing. As a consequence of the reducing environment, the geological formations (i.e. deep saline aquifers) contain appreciable concentrations of various organic acids. We thus demonstrate here what impact traces of organic acids exposed to storage rock have on their wettabil

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Publication Date
Tue Sep 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Comparison of estimation methods for regression model parametersIn the case of the problem of linear multiplicity and abnormal values
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 A simulation study is used to examine the robustness of some estimators on a multiple linear regression model with problems of multicollinearity and non-normal errors, the Ordinary least Squares (LS) ,Ridge Regression, Ridge Least Absolute Value (RLAV), Weighted Ridge (WRID), MM and a robust ridge regression estimator MM estimator, which denoted as RMM this is the modification of the Ridge regression by incorporating robust MM estimator . finialy, we show that RMM is the best among the other estimators

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Publication Date
Sun Oct 01 2023
Journal Name
Applied Sciences
Multiobjective Optimization of Stereolithography for Dental Bridge Based on a Simple Shape Model Using Taguchi and Response Surface Methods
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Stereolithography (SLA) has become an essential photocuring 3D printing process for producing parts of complex shapes from photosensitive resin exposed to UV light. The selection of the best printing parameters for good accuracy and surface quality can be further complicated by the geometric complexity of the models. This work introduces multiobjective optimization of SLA printing of 3D dental bridges based on simple CAD objects. The effect of the best combination of a low-cost resin 3D printer’s machine parameter settings, namely normal exposure time, bottom exposure time and bottom layers for less dimensional deviation and surface roughness, was studied. A multiobjective optimization method was utilized, combining the Taguchi me

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Publication Date
Wed Apr 01 2015
Journal Name
Journal Of Educational And Psychological Researches
The reality of the colleges of education in quality assurance for professors teaching methods in educational and psychological science
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     That achieve a level of excellence for the quality of university education cannot be achieved only by uniting the efforts of all employees at the university and active participation by students and by alumni and the labor market and society, however we can say that the administrative and academic  university staff play an active role and the largest in achieving equivalent quality of higher education, It should unite the efforts of all employees in the educational institution in order to achieve quality education. It is the concept of quality of education, quality assurance and overall management of the quality of the basic pillars on which it is based university education. That highlight the need fo

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